{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Introduction\n",
    "\n",
    "This notebook shows how to plot an XRD plot for the two polymorphs of CsCl ($Pm\\overline{3}m$ and $Fm\\overline{3}m$). You can also use matgenie.py's diffraction command to plot an XRD pattern from a structure file."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "# Set up some imports that we will need\n",
    "from pymatgen import Lattice, Structure\n",
    "from pymatgen.analysis.diffraction.xrd import XRDCalculator\n",
    "from IPython.display import Image, display\n",
    "\n",
    "%matplotlib inline"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# $\\alpha$-CsCl ($Pm\\overline{3}m$)\n",
    "\n",
    "Let's start with the typical $\\alpha$ form of CsCl."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
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       "3hMghBBCCCFEF0pKSlBSUiLo2uDgYKSmplJwhxBCyCuDkiwTQgghhJBO5/XXX9e4JaslPXr0wMqV\n",
       "K5GWlgZ7e3s9zIwQQghpH7RFixBCCCGEdEoMwyArKwsZGRm4fPky7t+/j+LiYlRXV0OpVMLCwgK2\n",
       "trbo0aMHgoODERYWhujoaEpaTQgh5JVEAR5CCCGEEEIIIYSQTo62aBFCCCGEEEIIIYR0chTgIYQQ\n",
       "QgghhBBCCOnkKMBDCCGEEEIIIYQQ0slRgIcQQgghhBBCCCGkk6MADyGEEEIIIYQQQkgn93/6IO9j\n",
       "pCso+QAAAABJRU5ErkJggg==\n"
      ],
      "text/plain": [
       "<matplotlib.figure.Figure at 0x10ad08950>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "# Create CsCl structure\n",
    "a = 4.209 #Angstrom\n",
    "latt = Lattice.cubic(a)\n",
    "structure = Structure(latt, [\"Cs\", \"Cl\"], [[0, 0, 0], [0.5, 0.5, 0.5]])\n",
    "\n",
    "c = XRDCalculator()\n",
    "c.show_xrd_plot(structure)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Compare it with the experimental XRD pattern below."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
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       "lJomAAAAAElFTkSuQmCC\n"
      ],
      "text/plain": [
       "<IPython.core.display.Image at 0x10282c990>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "display(Image(filename=('./PDF - alpha CsCl.png')))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# $\\beta$-CsCl ($Fm\\overline{3}m$)\n",
    "\n",
    "Let's now look at the $\\beta$ (high-temperature) form of CsCl."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
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       "iIiIiIjIbP8PKv1xOu5ObwMAAAAASUVORK5CYII=\n"
      ],
      "text/plain": [
       "<matplotlib.figure.Figure at 0x10adcb610>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "# Create CsCl structure\n",
    "a = 6.923 #Angstrom\n",
    "latt = Lattice.cubic(a)\n",
    "structure = Structure(latt, [\"Cs\", \"Cs\", \"Cs\", \"Cs\", \"Cl\", \"Cl\", \"Cl\", \"Cl\"], \n",
    "                      [[0, 0, 0], [0.5, 0.5, 0], [0, 0.5, 0.5], [0.5, 0, 0.5], \n",
    "                       [0.5, 0.5, 0.5], [0, 0, 0.5], [0, 0.5, 0], [0.5, 0, 0]])\n",
    "\n",
    "c.show_xrd_plot(structure)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Compare it with the experimental XRD pattern below."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
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      ],
      "text/plain": [
       "<IPython.core.display.Image at 0x10ad0bf10>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "display(Image(filename=('./PDF - beta CsCl.png')))"
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 2",
   "language": "python",
   "name": "python2"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 2
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython2",
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  }
 },
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 "nbformat_minor": 0
}
